N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C44H49NO10 — CID 10795161

IUPACN-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)C2=O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C44H49NO10/c1-29(46)45-37-41(50-25-31-17-9-4-10-18-31)40(36(54-44(37)48-2)28-49-24-30-15-7-3-8-16-30)53-35-23-34-27-52-43(33-21-13-6-14-22-33)55-39(34)42(38(35)47)51-26-32-19-11-5-12-20-32/h3-22,34-37,39-44H,23-28H2,1-2H3,(H,45,46)/t34-,35+,36-,37-,39-,40-,41-,42-,43-,44-/m1/s1
InChIKeyGUQJCMYOFAQXSN-ZSIRKQAUSA-N
MW751.87 g/mol
LogP5.71
Rot. Bonds15

About N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 10795161) has the molecular formula C44H49NO10 and a molecular weight of 751.87 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID10795161
Molecular FormulaC44H49NO10
Molecular Weight751.87 g/mol
Exact Mass751.34
IUPAC NameN-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)C2=O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C44H49NO10/c1-29(46)45-37-41(50-25-31-17-9-4-10-18-31)40(36(54-44(37)48-2)28-49-24-30-15-7-3-8-16-30)53-35-23-34-27-52-43(33-21-13-6-14-22-33)55-39(34)42(38(35)47)51-26-32-19-11-5-12-20-32/h3-22,34-37,39-44H,23-28H2,1-2H3,(H,45,46)/t34-,35+,36-,37-,39-,40-,41-,42-,43-,44-/m1/s1
InChIKeyGUQJCMYOFAQXSN-ZSIRKQAUSA-N
XLogP5.71
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.87
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 10581398
[(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate
CID 10629544
(4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-ol
CID 101103321
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]acetamide
CID 101185167
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 10843152
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122392400
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101116672
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 101438834

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 10795161) is N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)C2=O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is GUQJCMYOFAQXSN-ZSIRKQAUSA-N. The full InChI is InChI=1S/C44H49NO10/c1-29(46)45-37-41(50-25-31-17-9-4-10-18-31)40(36(54-44(37)48-2)28-49-24-30-15-7-3-8-16-30)53-35-23-34-27-52-43(33-21-13-6-14-22-33)55-39(34)42(38(35)47)51-26-32-19-11-5-12-20-32/h3-22,34-37,39-44H,23-28H2,1-2H3,(H,45,46)/t34-,35+,36-,37-,39-,40-,41-,42-,43-,44-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 751.87 g/mol, XLogP of 5.71, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 10795161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).